USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 176:sc= -0.182 (180deg=-0.191) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.955 K(o=-1.1,f=-8.8!) USER MOD Single : A 2 LYS NZ :NH3+ -172:sc=-0.00687 (180deg=-0.0863) USER MOD Single : A 6 SER OG : rot 180:sc= -0.153 USER MOD Single : A 7 ASN : amide:sc= -0.381 K(o=-0.38,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.027 -1.873 0.562 1.00 0.00 N ATOM 2 CA GLY A 1 -7.478 -3.089 1.121 1.00 0.00 C ATOM 3 C GLY A 1 -6.173 -3.481 0.468 1.00 0.00 C ATOM 4 O GLY A 1 -5.640 -4.576 0.707 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.954 -1.680 0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.321 -2.956 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.199 -3.898 1.003 1.00 0.00 H new ATOM 8 N LYS A 2 -5.659 -2.613 -0.368 1.00 0.00 N ATOM 9 CA LYS A 2 -4.404 -2.870 -1.028 1.00 0.00 C ATOM 10 C LYS A 2 -3.256 -2.308 -0.242 1.00 0.00 C ATOM 11 O LYS A 2 -3.273 -1.160 0.164 1.00 0.00 O ATOM 12 CB LYS A 2 -4.402 -2.351 -2.467 1.00 0.00 C ATOM 13 CG LYS A 2 -5.300 -3.141 -3.410 1.00 0.00 C ATOM 14 CD LYS A 2 -4.865 -4.602 -3.535 1.00 0.00 C ATOM 15 CE LYS A 2 -3.476 -4.744 -4.159 1.00 0.00 C ATOM 16 NZ LYS A 2 -3.425 -4.243 -5.554 1.00 0.00 N ATOM 0 H LYS A 2 -6.092 -1.721 -0.608 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.277 -3.951 -1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.720 -1.308 -2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.381 -2.373 -2.849 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.328 -3.099 -3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.289 -2.675 -4.395 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.866 -5.065 -2.548 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.590 -5.144 -4.142 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.752 -4.198 -3.554 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.179 -5.793 -4.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.505 -4.484 -5.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.187 -4.683 -6.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.547 -3.210 -5.557 1.00 0.00 H new ATOM 30 N ALA A 3 -2.289 -3.133 -0.003 1.00 0.00 N ATOM 31 CA ALA A 3 -1.110 -2.774 0.738 1.00 0.00 C ATOM 32 C ALA A 3 0.112 -3.247 0.022 1.00 0.00 C ATOM 33 O ALA A 3 0.149 -4.374 -0.468 1.00 0.00 O ATOM 34 CB ALA A 3 -1.186 -3.349 2.154 1.00 0.00 C ATOM 0 H ALA A 3 -2.291 -4.101 -0.323 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.051 -1.689 0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.289 -3.072 2.708 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.064 -2.950 2.662 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.259 -4.435 2.102 1.00 0.00 H new ATOM 39 N LEU A 4 1.080 -2.387 -0.090 1.00 0.00 N ATOM 40 CA LEU A 4 2.314 -2.734 -0.718 1.00 0.00 C ATOM 41 C LEU A 4 3.434 -2.650 0.288 1.00 0.00 C ATOM 42 O LEU A 4 3.495 -1.706 1.096 1.00 0.00 O ATOM 43 CB LEU A 4 2.560 -1.891 -2.012 1.00 0.00 C ATOM 44 CG LEU A 4 2.560 -0.341 -1.913 1.00 0.00 C ATOM 45 CD1 LEU A 4 3.860 0.207 -1.332 1.00 0.00 C ATOM 46 CD2 LEU A 4 2.284 0.277 -3.275 1.00 0.00 C ATOM 0 H LEU A 4 1.034 -1.427 0.252 1.00 0.00 H new ATOM 0 HA LEU A 4 2.270 -3.767 -1.063 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.522 -2.194 -2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.799 -2.174 -2.739 1.00 0.00 H new ATOM 0 HG LEU A 4 1.762 -0.064 -1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.807 1.295 -1.285 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.007 -0.193 -0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.695 -0.089 -1.967 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.287 1.364 -3.189 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.056 -0.034 -3.979 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.310 -0.056 -3.635 1.00 0.00 H new ATOM 58 N PHE A 5 4.276 -3.635 0.286 1.00 0.00 N ATOM 59 CA PHE A 5 5.365 -3.679 1.207 1.00 0.00 C ATOM 60 C PHE A 5 6.655 -3.429 0.494 1.00 0.00 C ATOM 61 O PHE A 5 7.295 -4.329 -0.053 1.00 0.00 O ATOM 62 CB PHE A 5 5.363 -4.961 2.040 1.00 0.00 C ATOM 63 CG PHE A 5 4.127 -5.065 2.895 1.00 0.00 C ATOM 64 CD1 PHE A 5 3.097 -5.921 2.555 1.00 0.00 C ATOM 65 CD2 PHE A 5 3.986 -4.269 4.019 1.00 0.00 C ATOM 66 CE1 PHE A 5 1.953 -5.981 3.321 1.00 0.00 C ATOM 67 CE2 PHE A 5 2.851 -4.329 4.791 1.00 0.00 C ATOM 68 CZ PHE A 5 1.830 -5.185 4.441 1.00 0.00 C ATOM 0 H PHE A 5 4.227 -4.429 -0.353 1.00 0.00 H new ATOM 0 HA PHE A 5 5.241 -2.875 1.932 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.422 -5.825 1.379 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.248 -4.984 2.675 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.189 -6.549 1.681 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.780 -3.591 4.293 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.153 -6.651 3.044 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.760 -3.707 5.669 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.934 -5.233 5.043 1.00 0.00 H new ATOM 78 N SER A 6 6.945 -2.174 0.404 1.00 0.00 N ATOM 79 CA SER A 6 8.104 -1.621 -0.213 1.00 0.00 C ATOM 80 C SER A 6 8.235 -0.231 0.388 1.00 0.00 C ATOM 81 O SER A 6 7.588 0.048 1.413 1.00 0.00 O ATOM 82 CB SER A 6 7.896 -1.548 -1.746 1.00 0.00 C ATOM 83 OG SER A 6 7.635 -2.844 -2.296 1.00 0.00 O ATOM 0 H SER A 6 6.332 -1.455 0.789 1.00 0.00 H new ATOM 0 HA SER A 6 9.001 -2.218 -0.045 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.064 -0.880 -1.971 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.783 -1.123 -2.216 1.00 0.00 H new ATOM 0 HG SER A 6 7.506 -2.768 -3.265 1.00 0.00 H new ATOM 89 N ASN A 7 9.022 0.624 -0.189 1.00 0.00 N ATOM 90 CA ASN A 7 9.146 1.969 0.318 1.00 0.00 C ATOM 91 C ASN A 7 8.904 2.969 -0.799 1.00 0.00 C ATOM 92 O ASN A 7 9.421 2.792 -1.901 1.00 0.00 O ATOM 93 CB ASN A 7 10.511 2.187 0.993 1.00 0.00 C ATOM 94 CG ASN A 7 10.701 3.606 1.498 1.00 0.00 C ATOM 95 OD1 ASN A 7 10.285 3.943 2.609 1.00 0.00 O ATOM 96 ND2 ASN A 7 11.354 4.429 0.715 1.00 0.00 N ATOM 0 H ASN A 7 9.591 0.421 -1.011 1.00 0.00 H new ATOM 0 HA ASN A 7 8.387 2.125 1.084 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.613 1.493 1.827 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.304 1.950 0.283 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.534 5.386 1.018 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.682 4.112 -0.197 1.00 0.00 H new ATOM 103 N PRO A 8 8.088 4.011 -0.565 1.00 0.00 N ATOM 104 CA PRO A 8 7.396 4.257 0.716 1.00 0.00 C ATOM 105 C PRO A 8 6.188 3.326 0.912 1.00 0.00 C ATOM 106 O PRO A 8 5.392 3.137 -0.011 1.00 0.00 O ATOM 107 CB PRO A 8 6.916 5.718 0.591 1.00 0.00 C ATOM 108 CG PRO A 8 7.567 6.243 -0.650 1.00 0.00 C ATOM 109 CD PRO A 8 7.777 5.057 -1.533 1.00 0.00 C ATOM 0 HA PRO A 8 8.049 4.075 1.570 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.830 5.770 0.517 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.205 6.303 1.464 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.937 6.987 -1.138 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.514 6.731 -0.418 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.888 4.821 -2.118 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.591 5.214 -2.240 1.00 0.00 H new ATOM 117 N PRO A 9 6.046 2.724 2.107 1.00 0.00 N ATOM 118 CA PRO A 9 4.939 1.821 2.392 1.00 0.00 C ATOM 119 C PRO A 9 3.627 2.577 2.545 1.00 0.00 C ATOM 120 O PRO A 9 3.467 3.417 3.451 1.00 0.00 O ATOM 121 CB PRO A 9 5.331 1.153 3.715 1.00 0.00 C ATOM 122 CG PRO A 9 6.279 2.101 4.370 1.00 0.00 C ATOM 123 CD PRO A 9 6.952 2.880 3.268 1.00 0.00 C ATOM 0 HA PRO A 9 4.778 1.106 1.585 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.456 0.977 4.341 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.800 0.184 3.543 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.749 2.770 5.048 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.015 1.561 4.966 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.075 3.929 3.539 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.946 2.488 3.053 1.00 0.00 H new ATOM 131 N ILE A 10 2.710 2.308 1.669 1.00 0.00 N ATOM 132 CA ILE A 10 1.435 2.960 1.682 1.00 0.00 C ATOM 133 C ILE A 10 0.335 1.926 1.500 1.00 0.00 C ATOM 134 O ILE A 10 0.499 0.944 0.745 1.00 0.00 O ATOM 135 CB ILE A 10 1.348 4.080 0.583 1.00 0.00 C ATOM 136 CG1 ILE A 10 -0.032 4.776 0.594 1.00 0.00 C ATOM 137 CG2 ILE A 10 1.683 3.531 -0.808 1.00 0.00 C ATOM 138 CD1 ILE A 10 -0.172 5.914 -0.401 1.00 0.00 C ATOM 0 H ILE A 10 2.824 1.626 0.919 1.00 0.00 H new ATOM 0 HA ILE A 10 1.305 3.452 2.646 1.00 0.00 H new ATOM 0 HB ILE A 10 2.098 4.832 0.827 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.801 4.032 0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.223 5.161 1.596 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.613 4.333 -1.542 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.696 3.129 -0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.979 2.740 -1.066 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.171 6.344 -0.324 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.571 6.681 -0.183 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.017 5.535 -1.411 1.00 0.00 H new ATOM 150 N ALA A 11 -0.730 2.089 2.240 1.00 0.00 N ATOM 151 CA ALA A 11 -1.854 1.228 2.132 1.00 0.00 C ATOM 152 C ALA A 11 -3.016 2.012 1.617 1.00 0.00 C ATOM 153 O ALA A 11 -3.124 3.214 1.865 1.00 0.00 O ATOM 154 CB ALA A 11 -2.180 0.537 3.457 1.00 0.00 C ATOM 0 H ALA A 11 -0.832 2.829 2.934 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.619 0.429 1.429 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.047 -0.111 3.326 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.325 -0.060 3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.401 1.289 4.215 1.00 0.00 H new ATOM 159 N PHE A 12 -3.840 1.371 0.880 1.00 0.00 N ATOM 160 CA PHE A 12 -4.943 2.007 0.248 1.00 0.00 C ATOM 161 C PHE A 12 -6.236 1.526 0.897 1.00 0.00 C ATOM 162 O PHE A 12 -6.342 0.336 1.253 1.00 0.00 O ATOM 163 CB PHE A 12 -4.919 1.703 -1.257 1.00 0.00 C ATOM 164 CG PHE A 12 -3.628 2.104 -1.940 1.00 0.00 C ATOM 165 CD1 PHE A 12 -2.570 1.207 -2.042 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.471 3.374 -2.471 1.00 0.00 C ATOM 167 CE1 PHE A 12 -1.388 1.568 -2.652 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.288 3.740 -3.086 1.00 0.00 C ATOM 169 CZ PHE A 12 -1.246 2.837 -3.177 1.00 0.00 C ATOM 0 H PHE A 12 -3.771 0.371 0.692 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.879 3.088 0.372 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.081 0.635 -1.405 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.749 2.221 -1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.676 0.212 -1.637 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.281 4.085 -2.404 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.575 0.860 -2.719 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.178 4.733 -3.496 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.322 3.123 -3.658 1.00 0.00 H new ATOM 179 N PRO A 13 -7.231 2.428 1.085 1.00 0.00 N ATOM 180 CA PRO A 13 -8.513 2.119 1.773 1.00 0.00 C ATOM 181 C PRO A 13 -9.343 0.994 1.122 1.00 0.00 C ATOM 182 O PRO A 13 -10.346 0.558 1.676 1.00 0.00 O ATOM 183 CB PRO A 13 -9.286 3.439 1.717 1.00 0.00 C ATOM 184 CG PRO A 13 -8.244 4.482 1.513 1.00 0.00 C ATOM 185 CD PRO A 13 -7.189 3.845 0.664 1.00 0.00 C ATOM 0 HA PRO A 13 -8.315 1.747 2.778 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.010 3.439 0.902 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.843 3.611 2.638 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.662 5.361 1.023 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.831 4.814 2.466 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.405 3.957 -0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.209 4.289 0.838 1.00 0.00 H new ATOM 193 N ASN A 14 -8.935 0.537 -0.041 1.00 0.00 N ATOM 194 CA ASN A 14 -9.620 -0.566 -0.708 1.00 0.00 C ATOM 195 C ASN A 14 -9.119 -1.903 -0.178 1.00 0.00 C ATOM 196 O ASN A 14 -9.713 -2.944 -0.442 1.00 0.00 O ATOM 197 CB ASN A 14 -9.447 -0.514 -2.241 1.00 0.00 C ATOM 198 CG ASN A 14 -8.011 -0.704 -2.717 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.055 -0.375 -2.021 1.00 0.00 O ATOM 200 ND2 ASN A 14 -7.851 -1.231 -3.897 1.00 0.00 N ATOM 0 H ASN A 14 -8.133 0.907 -0.551 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.683 -0.463 -0.488 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.072 -1.285 -2.692 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.814 0.446 -2.604 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.912 -1.380 -4.266 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.665 -1.494 -4.452 1.00 0.00 H new